The crystal and molecular structure of the 2,4,6,8 tetra-t-Bu-phenothiazine 0.5 benzene adduct

Citation
I. Silaghi-dumitrescu et al., The crystal and molecular structure of the 2,4,6,8 tetra-t-Bu-phenothiazine 0.5 benzene adduct, J MOL STRUC, 526, 2000, pp. 279-286
Citations number
26
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
00222860 → ACNP
Volume
526
Year of publication
2000
Pages
279 - 286
Database
ISI
SICI code
0022-2860(20000810)526:<279:TCAMSO>2.0.ZU;2-L
Abstract
The crystal structure of 2,4,6,8-tetra-t-Bu-phenothiazine 0.5C(6)H(6) (Pnma space group, a = 11.685, b = 25.593, c = 10.339) shows short intermolecula r t-Bu(CH3)... Ph and CH3... CH3 contacts which allow the formation of well defined channels along the a direction. These channels host one benzene mo lecule for each pair of phenothiazine molecules. AM1 molecular orbital calc ulations suggest that there is a strong coupling of the t-Bu groups rotatio ns and the folding of the ring and this in turn makes the phenothiazine ske leton to be less folded than expected from the presence of four electron do nating substituents. (C) 2000 Elsevier Science B.V. All rights reserved.